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BDBM575683

E3L028082
Internal ID: BDB028082
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028082/BDB028082.sdf
Basic Properties
Compound ID
E3L028082
Internal ID
BDB028082
Molecular formula
C28H30ClF3N6O2
Molecular weight
575.035000
Exact mass
574.207087
XLogP
4.7853
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
IHEZGLKLCGKELM-KRWDZBQOSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(Cl)n2)C3=O)C1
Aliases
BDBM575683 (preferred) 2-[6-chloro-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM575683 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575683 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575683 Open - 10.7270/Q2V98CBJ
PubChem CID155190825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(Cl)n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028082/BDB028082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028082/BDB028082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028082/BDB028082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028082/BDB028082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028082/BDB028082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575683 IC50 52 nM High DOI: 10.7270/Q2V98CBJ 1